2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol

C18H18FN3OS — CID 69278944

IUPAC2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cccc2sc(N3CCN(Cc4cccc(F)c4)CC3)nc12
InChIInChI=1S/C18H18FN3OS/c19-14-4-1-3-13(11-14)12-21-7-9-22(10-8-21)18-20-17-15(23)5-2-6-16(17)24-18/h1-6,11,23H,7-10,12H2
InChIKeyHZDXGGQQKYLKLU-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.46
Rot. Bonds3

About 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol

2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 69278944) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID69278944
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cccc2sc(N3CCN(Cc4cccc(F)c4)CC3)nc12
InChIInChI=1S/C18H18FN3OS/c19-14-4-1-3-13(11-14)12-21-7-9-22(10-8-21)18-20-17-15(23)5-2-6-16(17)24-18/h1-6,11,23H,7-10,12H2
InChIKeyHZDXGGQQKYLKLU-UHFFFAOYSA-N
XLogP3.46
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol (CID 69278944) is 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol is Oc1cccc2sc(N3CCN(Cc4cccc(F)c4)CC3)nc12.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is HZDXGGQQKYLKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c19-14-4-1-3-13(11-14)12-21-7-9-22(10-8-21)18-20-17-15(23)5-2-6-16(17)24-18/h1-6,11,23H,7-10,12H2.
What are the key properties of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol?
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 343.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 69278944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).